Density functional theory study of the reaction paths of reactions of CH3C(O)O2 radicals with HO2 in the gas phase

被引：0
|
作者：
Zhou Yuzhi
Zhang Shaowen
Li Qianshu [1 ]
机构：
[1] Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China
[2] Beijing Inst Educ, Beijing 100044, Peoples R China
来源：
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL | 2006年 / 16卷 / 12期
关键词：
acetyl peroxy radicals; HO2; radicals; reaction mechanism; DFT;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A DFT study on the reactions between CH3C(O)O-2 and HO2 radicals has been carried out. It is suggested that both the triplet and singlet potential surfaces involve a complex mechanism with the formation of loosely bound intermediate complexes of reactants kand products. The reaction prefers to occur on the triplet surface to produce peracetic acid (CH3C(O)O2H) and triplet O-2 molecule. The CH3C(O)O2H can further convert into CH3C(O)O and HO radicals.
引用
收藏
页码：1269 / 1274
页数：6
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